methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid

C24H38F3N5O10 — CID 173072654

IUPACmethyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N5O8.C2HF3O2/c1-13(2)17-20(31)25-15(19(30)24-10-16(28)33-5)12-35-9-7-6-8-34-11-14(23)18(29)27-22(3,4)21(32)26-17;3-2(4,5)1(6)7/h6-7,13-15,17H,8-12,23H2,1-5H3,(H,24,30)(H,25,31)(H,26,32)(H,27,29);(H,6,7)/t14-,15-,17-;/m0./s1
InChIKeyRSQDRAIPLONBPP-HAGMFFOZSA-N
MW613.59 g/mol
LogP-1.64
Rot. Bonds4

About methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 173072654) has the molecular formula C24H38F3N5O10 and a molecular weight of 613.59 g/mol. Its IUPAC name is methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID173072654
Molecular FormulaC24H38F3N5O10
Molecular Weight613.59 g/mol
Exact Mass613.26
IUPAC Namemethyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N5O8.C2HF3O2/c1-13(2)17-20(31)25-15(19(30)24-10-16(28)33-5)12-35-9-7-6-8-34-11-14(23)18(29)27-22(3,4)21(32)26-17;3-2(4,5)1(6)7/h6-7,13-15,17H,8-12,23H2,1-5H3,(H,24,30)(H,25,31)(H,26,32)(H,27,29);(H,6,7)/t14-,15-,17-;/m0./s1
InChIKeyRSQDRAIPLONBPP-HAGMFFOZSA-N
XLogP-1.64
TPSA224.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 173072654) is methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid is COC(=O)CNC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is RSQDRAIPLONBPP-HAGMFFOZSA-N. The full InChI is InChI=1S/C22H37N5O8.C2HF3O2/c1-13(2)17-20(31)25-15(19(30)24-10-16(28)33-5)12-35-9-7-6-8-34-11-14(23)18(29)27-22(3,4)21(32)26-17;3-2(4,5)1(6)7/h6-7,13-15,17H,8-12,23H2,1-5H3,(H,24,30)(H,25,31)(H,26,32)(H,27,29);(H,6,7)/t14-,15-,17-;/m0./s1.
What are the key properties of methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 613.59 g/mol, XLogP of -1.64, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173072654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).